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NCID-ZINC05891067

 MMsINC code: MMs02510670
Type: Ionized
Formula: C28H34N8O2+2
SMILES:   O=C(NCCC[NH+]1CC[NH+](CC1)CCCNC(=O)c1nc2c(nc1)cccc2)c1nc2c(n
c1)cccc2
InChI:   InChI=1/C28H32N8O2/c37-27(25-19-31-21-7-1-3-9-23(21)33-25)29-11-5-13-35-15-17-36(18-16-35)14-6-12-30-28(38)26-20-32-22-8-2-4-10-24(22)34-26/h1-4,7-10,19-20H,5-6,11-18H2,(H,29,37)(H,30,38)/p+2

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Potential Energy
Epot(MMFF94)=172.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.634 g/mol  logS: -2.6751  SlogP: -0.7036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037419  Sterimol/B1: 2.90478  Sterimol/B2: 3.23317  Sterimol/B3: 5.65745
  Sterimol/B4: 9.12308  Sterimol/L: 26.4891 
 
 Surface and Volume Properties
  Accessible surface: 901.81  Positive charged surface: 663.454  Negative charged surface: 238.356  Volume: 507
  Hydrophobic surface: 676.86  Hydrophilic surface: 224.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02510669
NCID-ZINC05891067